1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C56H78N12O9 — CID 59893034

IUPAC1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C56H78N12O9/c1-32(2)23-42(52(73)66-49(34(5)6)35(7)69)63-51(72)43(27-38-26-37-17-11-12-18-41(37)61-38)62-48(70)30-59-53(74)46-19-13-21-67(46)56(77)45(28-39-29-58-31-60-39)65-54(75)47-20-14-22-68(47)55(76)44(24-33(3)4)64-50(71)40(57)25-36-15-9-8-10-16-36/h8-12,15-18,26,29,31-34,40,42-47,49,61H,13-14,19-25,27-28,30,57H2,1-7H3,(H,58,60)(H,59,74)(H,62,70)(H,63,72)(H,64,71)(H,65,75)(H,66,73)
InChIKeyOGGBWSYSQXJRCK-UHFFFAOYSA-N
MW1063.31 g/mol
LogP2.11
Rot. Bonds26

About 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 59893034) has the molecular formula C56H78N12O9 and a molecular weight of 1063.31 g/mol. Its IUPAC name is 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID59893034
Molecular FormulaC56H78N12O9
Molecular Weight1063.31 g/mol
Exact Mass1062.60
IUPAC Name1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C56H78N12O9/c1-32(2)23-42(52(73)66-49(34(5)6)35(7)69)63-51(72)43(27-38-26-37-17-11-12-18-41(37)61-38)62-48(70)30-59-53(74)46-19-13-21-67(46)56(77)45(28-39-29-58-31-60-39)65-54(75)47-20-14-22-68(47)55(76)44(24-33(3)4)64-50(71)40(57)25-36-15-9-8-10-16-36/h8-12,15-18,26,29,31-34,40,42-47,49,61H,13-14,19-25,27-28,30,57H2,1-7H3,(H,58,60)(H,59,74)(H,62,70)(H,63,72)(H,64,71)(H,65,75)(H,66,73)
InChIKeyOGGBWSYSQXJRCK-UHFFFAOYSA-N
XLogP2.11
TPSA302.78 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.31
LogP ≤ 52.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427222
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175860168
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25230219
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 134825061
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 25103007
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102094805
2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 162901619
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 10123371
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 118709896
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid;technetium-99
CID 86345793

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 59893034) is 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(C)C.
What is the InChIKey of 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is OGGBWSYSQXJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N12O9/c1-32(2)23-42(52(73)66-49(34(5)6)35(7)69)63-51(72)43(27-38-26-37-17-11-12-18-41(37)61-38)62-48(70)30-59-53(74)46-19-13-21-67(46)56(77)45(28-39-29-58-31-60-39)65-54(75)47-20-14-22-68(47)55(76)44(24-33(3)4)64-50(71)40(57)25-36-15-9-8-10-16-36/h8-12,15-18,26,29,31-34,40,42-47,49,61H,13-14,19-25,27-28,30,57H2,1-7H3,(H,58,60)(H,59,74)(H,62,70)(H,63,72)(H,64,71)(H,65,75)(H,66,73).
What are the key properties of 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1063.31 g/mol, XLogP of 2.11, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[2-[[3-(1H-indol-2-yl)-1-[[4-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59893034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).